983
  Mrv1909 01132023532D          

 37 39  0  0  1  0            999 V2000
    5.6660    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3804   -4.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514    3.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    0.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225    3.8692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3804   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3804   -1.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370    1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370    2.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225    3.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080    1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080    2.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3804   -3.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370    4.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -4.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972    3.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    2.6160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2117    2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972    1.3784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2117    1.7909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2173    1.7909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9596    2.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972    0.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262    1.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318    1.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464    2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318    3.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318    3.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 23  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
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  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 14  2  0  0  0  0
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 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
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 15 20  2  0  0  0  0
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 17 21  2  0  0  0  0
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 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
 25 26  1  0  0  0  0
 26 36  1  1  0  0  0
 25 27  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  1  0  0  0
 29 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 33  1  6  0  0  0
 30 28  1  0  0  0  0
 26 30  1  0  0  0  0
 30 34  1  6  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 31 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02959

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N2O10/c1-13(9-14-3-6-16(35-2)7-4-14)26-11-18(29)15-5-8-19(17(10-15)27-12-28)36-25-22(32)20(30)21(31)23(37-25)24(33)34/h3-8,10,12-13,18,20-23,25-26,29-32H,9,11H2,1-2H3,(H,27,28)(H,33,34)/t13?,18?,20-,21-,22+,23-,25?/m0/s1

> <INCHI_KEY>
CHNNYXWDVZXHPK-MMESCBDFSA-N

> <FORMULA>
C25H32N2O10

> <MOLECULAR_WEIGHT>
520.535

> <EXACT_MASS>
520.205695238

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002050660784957311

> <JCHEM_AVERAGE_POLARIZABILITY>
52.50794195005203

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-[2-formamido-4-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-2.3608318834414646

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.148580189055329

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7946548517834984

> <JCHEM_PKA_STRONGEST_BASIC>
9.663781564609629

> <JCHEM_POLAR_SURFACE_AREA>
187.04

> <JCHEM_REFRACTIVITY>
129.88330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02959

> <NAME>
Formoterol glucuronide 1

$$$$